CID 3100886

20149-91-1

Structural Information

Molecular Formula

C₁₆H₁₀ClNO₃

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)CCl

InChI

InChI=1S/C16H10ClNO3/c17-8-13(19)18-12-7-3-6-11-14(12)16(21)10-5-2-1-4-9(10)15(11)20/h1-7H,8H2,(H,18,19)

InChIKey

FMDOTSUXGLXEGS-UHFFFAOYSA-N

Compound name

2-chloro-N-(9,10-dioxoanthracen-1-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 299.0349 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.042176	162.2
[M+Na]+	322.024118	172.3
[M-H]-	298.027624	167.9
[M+NH4]+	317.068723	180.3
[M+K]+	337.998058	166.4
[M+H-H2O]+	282.032160	156.1
[M+HCOO]-	344.033101	179.2
[M+CH3COO]-	358.048751	205.3
[M+Na-2H]-	320.009566	168.2
[M]+	299.03435142	165.3
[M]-	299.03544858	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe